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采用基于密度泛函理论的第一性原理赝势平面波方法,计算了(59Cr-41Ti)100-xVx(x=5,15,30,60,80,100)六种钒基储氢合金的晶格常数、弹性性质和电子态密度,计算结果与实验值符合较好.发现当x=60时的钒基合金具有较好弹性性质,杨氏模量为149.30GPa,切变模量为54.42GPa及体弹模量为193.96GPa.结合实验循环性能分析认为在吸放氢过程中合金已经发生塑性变形,弹性性质不是最主要的影响因素.最后通过电子态密度分析了掺杂合金弹性性质的微观机制.
The vanadium-based hydrogen storage alloys of (59Cr-41Ti) 100-xVx (x = 5, 15, 30, 60, 80, 100) were calculated using the first-principles pseudopotential plane wave method based on density functional theory , The elastic properties and the electronic density of states, and the calculated results are in good agreement with the experimental ones.It is found that the vanadium-based alloy has good elastic properties when x = 60, the Young’s modulus is 149.30GPa, the shear modulus is 54.42GPa, The modulus of elasticity is 193.96GPa.According to the experimental cycle performance analysis, it is considered that the alloy has plastic deformation in the process of hydrogen absorption and desorption, and the elastic property is not the most important factor. Finally, the micro-mechanism of the elastic properties of the alloy is analyzed by electronic state density.